GENERAL INFO

Title: 000223533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1802.92651115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -1.8468 2.6692 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4889 -95.2186 -95.8866 0.4461 -6.8790 -2.7955

JOB |

Energies

Energy Value Units
SCF Done: -1802.92652079 Eh
Zero-point correction 0.157897 Eh
Thermal correction to Energy 0.170631 Eh
Thermal correction to Enthalpy 0.171575 Eh
Thermal correction to Gibbs Free Energy 0.115762 Eh
Sum of electronic and zero-point Energies -1802.768624 Eh
Sum of electronic and thermal Energies -1802.755890 Eh
Sum of electronic and thermal Enthalpies -1802.754945 Eh
Sum of electronic and thermal Free Energies -1802.810758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7121 -3.0021 0.3382 3.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6943 -90.5742 -97.5603 -1.8814 -0.2511 0.0020

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